2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(2-piperazin-1-ylpyrimidin-5-yl)-3H-isoindol-1-one

C34H33N11O — CID 170673257

IUPAC2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(2-piperazin-1-ylpyrimidin-5-yl)-3H-isoindol-1-one
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(cccc4-c4cnc(N5CCNCC5)nc4)C3=O)cccc12
InChIInChI=1S/C34H33N11O/c1-20-15-37-33(40-29-14-21(2)43(3)42-29)41-30(20)26-18-36-31-24(26)7-5-9-28(31)45-19-27-23(6-4-8-25(27)32(45)46)22-16-38-34(39-17-22)44-12-10-35-11-13-44/h4-9,14-18,35-36H,10-13,19H2,1-3H3,(H,37,40,41,42)
InChIKeyXEKCKDVZZOMWLP-UHFFFAOYSA-N
MW611.71 g/mol
LogP4.75
Rot. Bonds6

About 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(2-piperazin-1-ylpyrimidin-5-yl)-3H-isoindol-1-one

2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(2-piperazin-1-ylpyrimidin-5-yl)-3H-isoindol-1-one (PubChem CID 170673257) has the molecular formula C34H33N11O and a molecular weight of 611.71 g/mol. Its IUPAC name is 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(2-piperazin-1-ylpyrimidin-5-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(2-piperazin-1-ylpyrimidin-5-yl)-3H-isoindol-1-one
PubChem CID170673257
Molecular FormulaC34H33N11O
Molecular Weight611.71 g/mol
Exact Mass611.29
IUPAC Name2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(2-piperazin-1-ylpyrimidin-5-yl)-3H-isoindol-1-one
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(cccc4-c4cnc(N5CCNCC5)nc4)C3=O)cccc12
InChIInChI=1S/C34H33N11O/c1-20-15-37-33(40-29-14-21(2)43(3)42-29)41-30(20)26-18-36-31-24(26)7-5-9-28(31)45-19-27-23(6-4-8-25(27)32(45)46)22-16-38-34(39-17-22)44-12-10-35-11-13-44/h4-9,14-18,35-36H,10-13,19H2,1-3H3,(H,37,40,41,42)
InChIKeyXEKCKDVZZOMWLP-UHFFFAOYSA-N
XLogP4.75
TPSA132.78 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.71
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(2-piperazin-1-ylpyrimidin-5-yl)-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(2-piperazin-1-ylpyrimidin-5-yl)-3H-isoindol-1-one?
The IUPAC name of 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(2-piperazin-1-ylpyrimidin-5-yl)-3H-isoindol-1-one (CID 170673257) is 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(2-piperazin-1-ylpyrimidin-5-yl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(2-piperazin-1-ylpyrimidin-5-yl)-3H-isoindol-1-one?
The canonical SMILES for 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(2-piperazin-1-ylpyrimidin-5-yl)-3H-isoindol-1-one is Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(cccc4-c4cnc(N5CCNCC5)nc4)C3=O)cccc12.
What is the InChIKey of 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(2-piperazin-1-ylpyrimidin-5-yl)-3H-isoindol-1-one?
The InChIKey is XEKCKDVZZOMWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N11O/c1-20-15-37-33(40-29-14-21(2)43(3)42-29)41-30(20)26-18-36-31-24(26)7-5-9-28(31)45-19-27-23(6-4-8-25(27)32(45)46)22-16-38-34(39-17-22)44-12-10-35-11-13-44/h4-9,14-18,35-36H,10-13,19H2,1-3H3,(H,37,40,41,42).
What are the key properties of 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(2-piperazin-1-ylpyrimidin-5-yl)-3H-isoindol-1-one?
2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(2-piperazin-1-ylpyrimidin-5-yl)-3H-isoindol-1-one has a molecular weight of 611.71 g/mol, XLogP of 4.75, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(2-piperazin-1-ylpyrimidin-5-yl)-3H-isoindol-1-one is sourced from PubChem (CID 170673257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).